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arXiv · 0712.2385

Time-dependent embedding

J. E. Inglesfield
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Abstract

A method of solving the time-dependent Schrödinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an embedding term added on to the Hamiltonian. This time-dependent embedding term is derived from the Fourier transform of the energy-dependent embedding potential, which embeds the time-independent Schrödinger equation. Results are presented for a one-dimensional model of an atom in a time-varying electric field, the surface excitation of this model atom at a jellium surface in an external electric field, and the surface excitation of a bulk state.

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J. E. Inglesfield. 2007-12-14. Time-dependent embedding. https://doi.org/10.1088/0953-8984%2F20%2F9%2F095215

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